S_E2 reaction in noncarbon system: Metal-halide catalysis for dehydrogenation of ammonia borane.

ABSTRACT: An electrophilic substitution (S_E) reaction of BN isosteres has been investigated for the dehydrogenation of ammonia borane (AB) by metal chlorides (MCl₂) using various ab initio calculations. In contrast to the typical S_E reaction occurring at the carbon atom, the nitrogen atom in AB serves as the reaction center for the S_E reaction with the boron moiety as the leaving group when the MCl₂ approaches the AB. The S_E2 backside reaction is favored as a trigger step for the dehydrogenation of AB by the MCl₂ The S_E2 reaction is found for 3d-transition-metal chlorides (e.g., FeCl₂, CoCl₂, NiCl₂, CuCl₂, and ZnCl₂), while PdCl₂ leads to the dehyd

SUBMITTER: Pai SJ 

PROVIDER: S-EPMC5748185 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature